Define tyoe analytic interactions (Debye-Huckel/crowders). More...

Collaboration diagram for mod_analytic::analytic:

Public Attributes

real(kind=8), dimension(:,:), pointer	parray_nrj
	define the arrays to store energy of interaction and force Could use 2 dimension array, to store for different types / stoke_radius
real(kind=8), dimension(:,:), pointer	parray_force
real(kind=8), dimension(:,:), pointer	parray_nrj_hom_charged_surf
real(kind=8), dimension(:,:), pointer	parray_force_hom_charged_surf
integer	type
	type of the array
integer	nbbin
	Array properties, nbbin.
real(kind=8)	max_size
real(kind=8)	h
real(kind=8)	dh_radius
	1 solute representation, already in protein a bit useless becasue need the sum of the radius
real(kind=8)	vol_radius
real(kind=8)	rep_radius
real(kind=8)	epfct
	NJB: add scaling factor like grid-based electrostatic routines.
real(kind=8)	surface_charge_dens
	in case of a homogeneously charged surface
real(kind=8)	surface_prefct
real(kind=8)	ki
	Store ki, bjerrum usefull quantity independent of stoke radius.
real(kind=8)	bjerrum
real(kind=8)	ionic
integer	nbtypes
	Number of different types of solutes.
logical	gouy_chapman

Detailed Description

Define tyoe analytic interactions (Debye-Huckel/crowders).

Member Data Documentation

◆ bjerrum

real ( kind=8 ) mod_analytic::analytic::bjerrum

◆ dh_radius

real(kind=8) mod_analytic::analytic::dh_radius

1 solute representation, already in protein a bit useless becasue need the sum of the radius

◆ epfct

real(kind=8) mod_analytic::analytic::epfct

NJB: add scaling factor like grid-based electrostatic routines.

◆ gouy_chapman

logical mod_analytic::analytic::gouy_chapman

◆ h

real(kind=8) mod_analytic::analytic::h

◆ ionic

real ( kind=8 ) mod_analytic::analytic::ionic

◆ ki

real ( kind=8 ) mod_analytic::analytic::ki

Store ki, bjerrum usefull quantity independent of stoke radius.

◆ max_size

real(kind=8) mod_analytic::analytic::max_size

◆ nbbin

integer mod_analytic::analytic::nbbin

Array properties, nbbin.

◆ nbtypes

integer mod_analytic::analytic::nbtypes

Number of different types of solutes.

◆ parray_force

real(kind=8), dimension(:,:), pointer mod_analytic::analytic::parray_force

◆ parray_force_hom_charged_surf

real(kind=8), dimension(:,:), pointer mod_analytic::analytic::parray_force_hom_charged_surf

◆ parray_nrj

real(kind=8), dimension(:,:), pointer mod_analytic::analytic::parray_nrj

define the arrays to store energy of interaction and force Could use 2 dimension array, to store for different types / stoke_radius

◆ parray_nrj_hom_charged_surf

real(kind=8), dimension(:,:), pointer mod_analytic::analytic::parray_nrj_hom_charged_surf

◆ rep_radius

real(kind=8) mod_analytic::analytic::rep_radius

◆ surface_charge_dens

real(kind=8) mod_analytic::analytic::surface_charge_dens

in case of a homogeneously charged surface

◆ surface_prefct

real(kind=8) mod_analytic::analytic::surface_prefct

◆ type

integer mod_analytic::analytic::type

type of the array

◆ vol_radius

real(kind=8) mod_analytic::analytic::vol_radius

The documentation for this type was generated from the following file:

mod_analytic.f90

Public Attributes